3-[(6-tert-butyl-2-oxidanidyl-pyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carboxymethylcarbamoylamino)-2-thiophen-2-yl-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

Systemtic Name: 3-[(6-tert-butyl-2-oxidanidyl-pyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carboxymethylcarbamoylamino)-2-thiophen-2-yl-ethanoyl]amino]-8-oxidanylidene-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Openeye Name: 3-[(6-tert-butyl-2-oxido-pyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carboxymethylcarbamoylamino)-2-(2-thienyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid CAS Name: 3-[[(6-tert-butyl-2-oxido-3-pyridazin-2-iumyl)thio]methyl]-7-[[2-[[(carboxymethylamino)-oxomethyl]amino]-1-oxo-2-thiophen-2-ylethyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid IUPAC Name: 3-[(6-tert-butyl-2-oxidopyridazin-2-ium-3-yl)sulfanylmethyl]-7-[[2-(carboxymethylcarbamoylamino)-2-thiophen-2-ylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Traditional Name: 3-[[(6-tert-butyl-2-oxido-pyridazin-2-ium-3-yl)thio]methyl]-7-[[2-(carboxymethylcarbamoylamino)-2-(2-thienyl)acetyl]amino]-8-keto-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid Formula: C25H28N6O8S3 MolecularWeight: 636.72022

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=N[N+](=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CS4)NC(=O)NCC(=O)O)SC2)C(=O)O)[O-]

Isomeric SMILES

CC(C)(C)C1=N[N+](=C(C=C1)SCC2=C(N3C(C(C3=O)NC(=O)C(C4=CC=CS4)NC(=O)NCC(=O)O)SC2)C(=O)O)[O-]

InChI

InChI=1S/C25H28N6O8S3/c1-25(2,3)14-6-7-15(31(39)29-14)41-10-12-11-42-22-18(21(35)30(22)19(12)23(36)37)27-20(34)17(13-5-4-8-40-13)28-24(38)26-9-16(32)33/h4-8,17-18,22H,9-11H2,1-3H3,(H,27,34)(H,32,33)(H,36,37)(H2,26,28,38)